Ba2U2CdOsO8

Alexandria ALEX

Alex-ID: agm010589404 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2U2CdOsO8

Alex-ID

agm010589404

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

497.86

Å³

晶胞参数 a

3.7197

晶胞参数 b

7.9885

晶胞参数 c

16.9054

α 角

83.55

β 角

87.36

γ 角

86.53

组成

元素组成（原子分数）

组成信息

化学式

Ba2U2CdOsO8

4.00 · 14.3%

2.00 · 7.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.5478

eV/atom

形成能

-2.5958

eV/atom

校正后总能量

-229.1646

原始总能量

-217.9279

电子结构

间接带隙

0.0000

直接带隙

0.0031

费米能级态密度

21.9712

总磁矩

5.2781

μB

其他信息

原型 ID

ABC2D2E8_102_spg2

分解产物

BaUO4 Os Cd

计算时间

2024-06-01 16:13:47.437455

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010589404).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010589404
data_agm010589404
_cell_length_a     3.71967
_cell_length_b     7.98851
_cell_length_c     16.90540
_cell_angle_alpha  83.55125
_cell_angle_beta   87.36357
_cell_angle_gamma  86.53396
_cell_volume       497.85655
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.37921 0.80385 0.96278 1.00000
  Ba2 Ba 0.54341 0.84109 0.20083 1.00000
  Ba3 Ba 0.62079 0.19615 0.03722 1.00000
  Ba4 Ba 0.45659 0.15891 0.79917 1.00000
  U1 U 0.51493 0.02554 0.40280 1.00000
  U2 U 0.98815 0.70786 0.74497 1.00000
  U3 U 0.01185 0.29214 0.25503 1.00000
  U4 U 0.48507 0.97446 0.59720 1.00000
  Cd1 Cd 0.92360 0.37999 0.55830 1.00000
  Cd2 Cd 0.07640 0.62001 0.44170 1.00000
  Os1 Os 0.00025 0.47483 0.88436 1.00000
  Os2 Os 0.99975 0.52517 0.11564 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.99539 0.55727 0.23546 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.00461 0.44273 0.76454 1.00000
  O5 O 0.90068 0.03267 0.90425 1.00000
  O6 O 0.53203 0.20573 0.20429 1.00000
  O7 O 0.49208 0.27873 0.35323 1.00000
  O8 O 0.96931 0.96888 0.67705 1.00000
  O9 O 0.50187 0.46409 0.88643 1.00000
  O10 O 0.49813 0.53591 0.11357 1.00000
  O11 O 0.54579 0.76970 0.39295 1.00000
  O12 O 0.45421 0.23030 0.60705 1.00000
  O13 O 0.09932 0.96733 0.09575 1.00000
  O14 O 0.03069 0.03112 0.32295 1.00000
  O15 O 0.50792 0.72127 0.64677 1.00000
  O16 O 0.46797 0.79427 0.79571 1.00000

获取直接链接